3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide

C23H22N6O3 — CID 128962924

IUPAC3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCC(C)c1nc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)n[nH]1
InChIInChI=1S/C23H22N6O3/c1-13(2)19-25-23(27-26-19)24-18(30)11-12-28-20-14-7-3-4-8-15(14)22(32)29(20)17-10-6-5-9-16(17)21(28)31/h3-10,13,20H,11-12H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyZRVXCISBXAPDIN-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.07
Rot. Bonds5

About 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide

3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 128962924) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID128962924
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCC(C)c1nc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)n[nH]1
InChIInChI=1S/C23H22N6O3/c1-13(2)19-25-23(27-26-19)24-18(30)11-12-28-20-14-7-3-4-8-15(14)22(32)29(20)17-10-6-5-9-16(17)21(28)31/h3-10,13,20H,11-12H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyZRVXCISBXAPDIN-UHFFFAOYSA-N
XLogP3.07
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide (CID 128962924) is 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide is CC(C)c1nc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)n[nH]1.
What is the InChIKey of 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is ZRVXCISBXAPDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-13(2)19-25-23(27-26-19)24-18(30)11-12-28-20-14-7-3-4-8-15(14)22(32)29(20)17-10-6-5-9-16(17)21(28)31/h3-10,13,20H,11-12H2,1-2H3,(H2,24,25,26,27,30).
What are the key properties of 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide?
3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 430.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 128962924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).